CSF module. More...

Data Types
type	csfmanager
	Configuration state function factory. More...

type	csfobject
	Single configuration state function. More...

type	csforbital
	Single determinant. More...

Functions/Subroutines
subroutine	read_csf_body (this, option, orbital)
	Reads the CSFs. More...

subroutine	finalize_manager (this)
	Release all memory used by the instance. More...

subroutine	create_csfs (this, CSF, orbital_sequence, num_ci_target_sym, continuum_projection)
	This subroutine seperates out the CSFs and creates individual objects out of them. More...

subroutine	print_csf (this)

subroutine	print_all_csfs (this, csf)

subroutine	destroy_orbitals (this)

subroutine	compare_excitations_fast (this, that, num_electrons, coeff, num_excitations, output_dtrs)

integer function	does_it_obey_slater (this, that)

subroutine	toggle_determinant (this, det0, det1, Nints)

integer function	pzero (det1, det2, Nint)

elemental integer function	get_beta (det)

elemental integer function	get_alpha (det)

integer function	n_excitations (det1, det2, Nint)

subroutine	get_excitation (det1, det2, exc, degree, phase, Nint)

subroutine	get_single_excitation (det1, det2, exc, phase, Nint)

subroutine	get_double_excitation (det1, det2, exc, phase, Nint)

subroutine	assign_pointer (targ, point, Nints)

subroutine	get_determinants (this, dtrs, nelec)

recursive subroutine	qsortdets (A, phase)

subroutine	partition (A, marker, phase)

Detailed Description

CSF module.

Authors: A Al-Refaie, J Benda

Date: 2017 - 2019

This module handles reading and storing of configuration state functions from CONGEN. It provides a clean way of handling CSFs than multiple arrays! Hopefully!

When MPI-3 shared memory is available, the configurations (CSFManager::int64dtrs) and coefficients (CSFManager::coeffs) are stored in an array shared across all processes.

Note: 16/01/2019 - Jakub Benda: Unifom coding style and expanded documentation.

Function/Subroutine Documentation

◆ assign_pointer()

subroutine csf_module::assign_pointer	(	integer(longint), dimension(nints), intent(in), target	targ,
		integer(longint), dimension(:), intent(out), pointer	point,
		integer, intent(in)	Nints
	)

private

Definition at line 800 of file CSF_module.F90.

◆ compare_excitations_fast()

subroutine csf_module::compare_excitations_fast	(	class(csforbital), intent(in)	this,
		class(csforbital), intent(in)	that,
		integer, intent(in)	num_electrons,
		real(wp), intent(out)	coeff,
		integer, intent(out)	num_excitations,
		integer, dimension(4), intent(out)	output_dtrs
	)

private

Definition at line 462 of file CSF_module.F90.

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◆ create_csfs()

subroutine csf_module::create_csfs	(	class(csfmanager), intent(inout), target	this,
		type(csfobject), dimension(:), intent(inout), allocatable, target	CSF,
		integer, dimension(this % num_csfs)	orbital_sequence,
		integer, dimension(:), intent(in)	num_ci_target_sym,
		integer, dimension(:), intent(in)	continuum_projection
	)

private

This subroutine seperates out the CSFs and creates individual objects out of them.

Authors: A Al-Refaie, J Benda

Date: 2017 - 2019

The unpacked determinants forming each CSF are stored as bit fields in CSFManager::int64dtrs (potentially shared across the MPI processes participating in the diagonalization) of length equal to the number of spin-orbitals and values 0 and 1 representing absence or presence of an electron in the spin-orbital. The coefficients of these determinants are then adjusted to be compatible with ascending order of spin-orbitals in the determinant (may result in sign flip).

Parameters

[in,out]	this	Manager object to update.
[in,out]	CSF	Configuration set to construct (will be allocated).
[in]	orbital_sequence	Pointer to orbital sequence (KPT).
[in]	num_ci_target_sym	Number of CI components of each target symmetry (NCTGT).
[in]	continuum_projection	Lambda value of the continuum orbitals associated with each target state (MCONT).

Definition at line 292 of file CSF_module.F90.

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◆ destroy_orbitals()

subroutine csf_module::destroy_orbitals ( type(csforbital) this )

private

Definition at line 457 of file CSF_module.F90.

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◆ does_it_obey_slater()

integer function csf_module::does_it_obey_slater	(	class(csfobject), intent(in)	this,
		class(csfobject), intent(in)	that
	)

private

Definition at line 488 of file CSF_module.F90.

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◆ finalize_manager()

subroutine csf_module::finalize_manager ( class(csfmanager), intent(inout), target this )

private

Release all memory used by the instance.

Authors: J Benda

Date: 2019

Parameters

[in,out] this Manager object to update.

Definition at line 250 of file CSF_module.F90.

◆ get_alpha()

elemental integer function csf_module::get_alpha ( integer(longint), intent(in) det )

private

Definition at line 567 of file CSF_module.F90.

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◆ get_beta()

elemental integer function csf_module::get_beta ( integer(longint), intent(in) det )

private

Definition at line 551 of file CSF_module.F90.

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◆ get_determinants()

subroutine csf_module::get_determinants	(	class(csforbital), intent(in)	this,
		integer, dimension(nelec), intent(out)	dtrs,
		integer, intent(in)	nelec
	)

private

Definition at line 810 of file CSF_module.F90.

◆ get_double_excitation()

subroutine csf_module::get_double_excitation	(	integer(longint), dimension(nint), intent(in)	det1,
		integer(longint), dimension(nint), intent(in)	det2,
		integer, dimension(4), intent(out)	exc,
		double precision, intent(out)	phase,
		integer, intent(in)	Nint
	)

private

Definition at line 675 of file CSF_module.F90.

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◆ get_excitation()

subroutine csf_module::get_excitation	(	integer(longint), dimension(nint,2), intent(in)	det1,
		integer(longint), dimension(nint,2), intent(in)	det2,
		integer, dimension(4), intent(out)	exc,
		integer, intent(out)	degree,
		double precision, intent(inout)	phase,
		integer, intent(in)	Nint
	)

private

Definition at line 593 of file CSF_module.F90.

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◆ get_single_excitation()

subroutine csf_module::get_single_excitation	(	integer(longint), dimension(nint), intent(in)	det1,
		integer(longint), dimension(nint), intent(in)	det2,
		integer, dimension(2), intent(inout)	exc,
		double precision, intent(out)	phase,
		integer, intent(in)	Nint
	)

private

Definition at line 618 of file CSF_module.F90.

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◆ n_excitations()

integer function csf_module::n_excitations	(	integer(longint), dimension(nint), intent(in)	det1,
		integer(longint), dimension(nint), intent(in)	det2,
		integer, intent(in)	Nint
	)

private

Definition at line 576 of file CSF_module.F90.

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◆ partition()

subroutine csf_module::partition	(	integer, dimension(:), intent(inout)	A,
		integer, intent(out)	marker,
		real(wp), intent(inout)	phase
	)

private

Definition at line 849 of file CSF_module.F90.

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◆ print_all_csfs()

subroutine csf_module::print_all_csfs	(	class(csfmanager), intent(in)	this,
		class(csfobject), dimension(:), intent(in)	csf
	)

private

Definition at line 445 of file CSF_module.F90.

◆ print_csf()

subroutine csf_module::print_csf ( class(csfobject), intent(in) this )

private

Definition at line 440 of file CSF_module.F90.

◆ pzero()

integer function csf_module::pzero	(	integer(longint), dimension(nint), intent(in)	det1,
		integer(longint), dimension(nint), intent(in)	det2,
		integer, intent(in)	Nint
	)

private

Definition at line 522 of file CSF_module.F90.

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◆ qsortdets()

recursive subroutine csf_module::qsortdets	(	integer, dimension(:), intent(inout)	A,
		real(wp), intent(inout)	phase
	)

private

Definition at line 835 of file CSF_module.F90.

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◆ read_csf_body()

subroutine csf_module::read_csf_body	(	class(csfmanager), intent(inout)	this,
		class(options), intent(in)	option,
		class(orbitaltable), intent(in), target	orbital
	)

private

Reads the CSFs.

Authors: A Al-Refaie

Date: 2017

Reads all configurations from CONGEN output using the SCATCI's RDWF routine and stores them in the CONGEN format. The translation from CONGEN format to MPI-SCATCI internal (bitset) representation is done in create_csfs.

Definition at line 161 of file CSF_module.F90.

◆ toggle_determinant()

subroutine csf_module::toggle_determinant	(	class(csfmanager), intent(in)	this,
		integer	det0,
		integer(longint), dimension(nints)	det1,
		integer, intent(in)	Nints
	)

private

Definition at line 502 of file CSF_module.F90.

Data Types

Functions/Subroutines

Detailed Description

Function/Subroutine Documentation

◆ assign_pointer()

◆ compare_excitations_fast()

◆ create_csfs()

◆ destroy_orbitals()

◆ does_it_obey_slater()

◆ finalize_manager()

◆ get_alpha()

◆ get_beta()

◆ get_determinants()

◆ get_double_excitation()

◆ get_excitation()

◆ get_single_excitation()

◆ n_excitations()

◆ partition()

◆ print_all_csfs()

◆ print_csf()

◆ pzero()

◆ qsortdets()

◆ read_csf_body()

◆ toggle_determinant()